1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide

C21H19ClN6O2 — CID 78901983

IUPAC1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(OCCn3cccn3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6O2/c1-15-24-20(26-28(15)18-8-6-16(22)7-9-18)21(29)25-17-4-2-5-19(14-17)30-13-12-27-11-3-10-23-27/h2-11,14H,12-13H2,1H3,(H,25,29)
InChIKeyCXZZPWIKBYSOTG-UHFFFAOYSA-N
MW422.88 g/mol
LogP3.76
Rot. Bonds7

About 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide

1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide (PubChem CID 78901983) has the molecular formula C21H19ClN6O2 and a molecular weight of 422.88 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide
PubChem CID78901983
Molecular FormulaC21H19ClN6O2
Molecular Weight422.88 g/mol
Exact Mass422.13
IUPAC Name1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide
SMILESCc1nc(C(=O)Nc2cccc(OCCn3cccn3)c2)nn1-c1ccc(Cl)cc1
InChIInChI=1S/C21H19ClN6O2/c1-15-24-20(26-28(15)18-8-6-16(22)7-9-18)21(29)25-17-4-2-5-19(14-17)30-13-12-27-11-3-10-23-27/h2-11,14H,12-13H2,1H3,(H,25,29)
InChIKeyCXZZPWIKBYSOTG-UHFFFAOYSA-N
XLogP3.76
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.88
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-chlorophenyl)-5-methyl-N-[3-(propylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78875854
4-phenyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55767479
1-(4-chlorophenyl)-5-methyl-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-1,2,4-triazole-3-carboxamide
CID 78902007
1-(3-methoxyphenyl)-2,5-dimethyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]pyrrole-3-carboxamide
CID 55967503
1-(4-chlorophenyl)-5-methyl-N-[3-(pyridin-2-ylmethylcarbamoyl)phenyl]-1,2,4-triazole-3-carboxamide
CID 78885968
N-[3-(tert-butylcarbamoyl)phenyl]-1-(4-chlorophenyl)-5-methyl-1,2,4-triazole-3-carboxamide
CID 78890975
2-chloro-5-(propan-2-ylsulfamoyl)-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55881225
4-fluoro-N-[2-oxo-2-[3-(2-pyrazol-1-ylethoxy)anilino]ethyl]benzamide
CID 55766765
5-[(2-chlorobenzoyl)amino]-3-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]thiophene-2-carboxamide
CID 55853728
tert-butyl N-[3-[[3-(2-pyrazol-1-ylethoxy)phenyl]carbamoyl]phenyl]carbamate
CID 55766558
2-chloro-4-nitro-N-[3-(2-pyrazol-1-ylethoxy)phenyl]benzamide
CID 55766528
1-(4-chlorophenyl)-5-methyl-N-(4-phenoxybutyl)-1,2,4-triazole-3-carboxamide
CID 24552430

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide (CID 78901983) is 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide is Cc1nc(C(=O)Nc2cccc(OCCn3cccn3)c2)nn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
The InChIKey is CXZZPWIKBYSOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O2/c1-15-24-20(26-28(15)18-8-6-16(22)7-9-18)21(29)25-17-4-2-5-19(14-17)30-13-12-27-11-3-10-23-27/h2-11,14H,12-13H2,1H3,(H,25,29).
What are the key properties of 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide?
1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide has a molecular weight of 422.88 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-5-methyl-N-[3-(2-pyrazol-1-ylethoxy)phenyl]-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 78901983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).